chempirical

Bromoacetone

C3H5BrOCAS 598-31-2136.98 g/mol

Open in Covalent MOL file
OBr
Alkyl halideKetone

Properties

Molecular formula
C3H5BrO
Molar mass
136.98 g/mol
Exact mass
135.9524 Da
Density
1.634 g/mL (at 23 °C)
Melting point
−36.5 °C
Boiling point
63.5–64 °C (at 50 Torr)
pKa
16.1
Flash point
51.1 °C
logP
0.97Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
598-31-2
SMILES
CC(=O)CBr
InChIKey
VQFAIAKCILWQPZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names
  • 2-Propanone, 1-bromo-
  • 2-Propanone, bromo-
  • 1-Bromo-2-propanone
  • Acetonyl bromide
  • Acetylmethyl bromide
  • Monobromoacetone
  • Bromomethyl methyl ketone
  • α-Bromoacetone
  • α-Bromopropanone
  • 1-Bromoacetone
  • 1-Bromopropan-2-one

Reactions

Work with Bromoacetone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hexane-2,5-dione110-13-450 % similar 6-Bromo-2-hexanone10226-29-646 % similar Butanone78-93-345 % similar Hydroxyacetone116-09-643 % similar Fluoroacetone430-51-343 % similar Chloroacetone78-95-543 % similar 1,4-Dibromo-2,3-butanedione6305-43-742 % similar 1,3-Dibromo-2-propanone816-39-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(Bromomethyl)oxirane3132-64-7 Propanoyl bromide598-22-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia